2-phenyl-5-(4H-1,2,4-triazol-4-ylmethyl)-1,3,4-oxadiazole

• ChemBase编号: 607624
• 分子式: C11H9N5O
• 平均质量: 227.22206
• 单一同位素质量: 227.08070993
• SMILES: n1c(oc(n1)Cn1cnnc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1nnc(o1)Cn1cnnc1
• InChI: InChI=1S/C11H9N5O/c1-2-4-9(5-3-1)11-15-14-10(17-11)6-16-7-12-13-8-16/h1-5,7-8H,6H2
• InChIKey: ZGWIPOPGISXSLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-5-(4H-1,2,4-triazol-4-ylmethyl)-1,3,4-oxadiazole
• IUPAC传统名: 2-phenyl-5-(1,2,4-triazol-4-ylmethyl)-1,3,4-oxadiazole
• 别名: 2-phenyl-5-(4H-1,2,4-triazol-4-ylmethyl)-1,3,4-oxadiazole

理论计算性质

Provided by Chembridge

• Log P: -1.06
• LOG S: -1.26
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0

JChem

• 摩尔折射率: 74.0925 cm^3
• 极化性: 23.022491 Å^3
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.078392
• LogD (pH = 7.4): -0.078153305
• Log P: -0.07815026